MMsINC Database Search


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MMsINC code: MMs00178934

Type: Neutral
Formula: C₁₈H₁₅NO₆S

SMILES:

S(=O)(=O)(Nc1cc2c(oc(C)c2C(=O)C)cc1)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C18H15NO6S/c1-10(20)17-11(2)25-16-8-5-13(9-15(16)17)19-26(23,24)14-6-3-12(4-7-14)18(21)22/h3-9,19H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1726 kcal/mol

Physical Properties
Molecular Weight: 373.385 g/mol	logS: -5.08711	SlogP: 3.44282	Reactive groups: 0

Topological Properties
Globularity: 0.202601	Sterimol/B1: 2.9235	Sterimol/B2: 4.22313	Sterimol/B3: 6.04828
Sterimol/B4: 6.69744	Sterimol/L: 14.0246

Surface and Volume Properties
Accessible surface: 591.352	Positive charged surface: 297.463	Negative charged surface: 289.706	Volume: 320
Hydrophobic surface: 370.086	Hydrophilic surface: 221.266

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00178935
ASINEX-ZINC00816419